Based on the first-principles calculations of density functional theory,we have investigated the ad-sorption and dissociation processes of H2S molecules on penta-BCN substrate.Results show that the B atom of the penta-BCN structure is the active binding site for H2S adsorption.Initially,the adsorbed H2S molecule can easily dissociated at this active binding site,and the dissociation process is an exothermic reaction with a small barrier of only 0.208 eV,then,a stable HS/H product is formed on the penta-BCN substrate.Interestingly,further research found that the surface structure after the initial dissociation of H2S molecules can directly decom-pose the subsequently adsorbed H2S molecules.This study provides a theoretical guidance for the adsorption and dissociation mechanisms of H2 S molecules on penta-BCN,and it is proposed for the first time that penta-BCN can be an ideal candidate to eliminate H2S.
关键词
五边形BCN/H2S吸附解离/第一性原理计算
Key words
Penta-BCN/Adsorption and dissociation processes of H2S/First-principles calculations
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